28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione

C55H43NO7 — CID 5249172

IUPAC28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione
SMILESCOCCN1C(=O)C23C4OC(C5C4C4(c6ccccc6)OC5(c5ccccc5)c5ccccc54)C2(C1=O)C1OC3C2C1C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21
InChIInChI=1S/C55H43NO7/c1-59-31-30-56-48(57)50-44-40-41(53(33-20-8-3-9-21-33)37-27-15-14-26-36(37)52(40,62-53)32-18-6-2-7-19-32)45(60-44)51(50,49(56)58)47-43-42(46(50)61-47)54(34-22-10-4-11-23-34)38-28-16-17-29-39(38)55(43,63-54)35-24-12-5-13-25-35/h2-29,40-47H,30-31H2,1H3
InChIKeyPCOJZMSTUKQTHX-UHFFFAOYSA-N
MW829.95 g/mol
LogP7.46
Rot. Bonds7

About 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione

28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione (PubChem CID 5249172) has the molecular formula C55H43NO7 and a molecular weight of 829.95 g/mol. Its IUPAC name is 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione.

Molecular Properties

Compound Name28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione
PubChem CID5249172
Molecular FormulaC55H43NO7
Molecular Weight829.95 g/mol
Exact Mass829.30
IUPAC Name28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione
SMILESCOCCN1C(=O)C23C4OC(C5C4C4(c6ccccc6)OC5(c5ccccc5)c5ccccc54)C2(C1=O)C1OC3C2C1C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21
InChIInChI=1S/C55H43NO7/c1-59-31-30-56-48(57)50-44-40-41(53(33-20-8-3-9-21-33)37-27-15-14-26-36(37)52(40,62-53)32-18-6-2-7-19-32)45(60-44)51(50,49(56)58)47-43-42(46(50)61-47)54(34-22-10-4-11-23-34)38-28-16-17-29-39(38)55(43,63-54)35-24-12-5-13-25-35/h2-29,40-47H,30-31H2,1H3
InChIKeyPCOJZMSTUKQTHX-UHFFFAOYSA-N
XLogP7.46
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.95
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione?
The IUPAC name of 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione (CID 5249172) is 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione.
What is the SMILES notation for 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione?
The canonical SMILES for 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione is COCCN1C(=O)C23C4OC(C5C4C4(c6ccccc6)OC5(c5ccccc5)c5ccccc54)C2(C1=O)C1OC3C2C1C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21.
What is the InChIKey of 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione?
The InChIKey is PCOJZMSTUKQTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43NO7/c1-59-31-30-56-48(57)50-44-40-41(53(33-20-8-3-9-21-33)37-27-15-14-26-36(37)52(40,62-53)32-18-6-2-7-19-32)45(60-44)51(50,49(56)58)47-43-42(46(50)61-47)54(34-22-10-4-11-23-34)38-28-16-17-29-39(38)55(43,63-54)35-24-12-5-13-25-35/h2-29,40-47H,30-31H2,1H3.
What are the key properties of 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione?
28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione has a molecular weight of 829.95 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-(2-methoxyethyl)-4,11,17,24-tetraphenyl-30,31,32,33-tetraoxa-28-azaundecacyclo[12.12.3.12,13.14,11.115,26.117,24.01,14.03,12.05,10.016,25.018,23]tritriaconta-5,7,9,18,20,22-hexaene-27,29-dione is sourced from PubChem (CID 5249172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).